data_SUB
# 
_chem_comp.id                                    SUB 
_chem_comp.name                                  "3-PHENYL-2-{[4-(TOLUENE-4-SULFONYL)-THIOMORPHOLINE-3-CARBONYL]-AMINO}-PROPIONIC ACID ETHYL ESTER" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C23 H28 N2 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(3R)-4-(P-TOLUENESULFONYL)-1,4-THIAZANE-3-CARBOXYLIC ACID-L-PHENYLALANINE ETHYL ESTER" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-18 
_chem_comp.pdbx_modified_date                    2009-01-07 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        476.609 
_chem_comp.one_letter_code                       X 
_chem_comp.three_letter_code                     SUB 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1J4H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
SUB C1   C1   C 0 1 N N N -35.529 39.857 31.963 -0.236 0.373  0.952  C1   SUB 1  
SUB N1   N1   N 0 1 N N N -34.515 39.056 32.635 -1.496 -0.072 1.130  N1   SUB 2  
SUB C2   C2   C 0 1 N N S -33.624 39.771 33.578 -2.561 0.360  0.223  C2   SUB 3  
SUB C3   C3   C 0 1 N N N -31.922 43.700 33.574 -4.642 3.545  0.462  C3   SUB 4  
SUB C4   C4   C 0 1 N N N -32.945 39.034 34.928 -3.677 -0.686 0.211  C4   SUB 5  
SUB C5   C5   C 0 1 Y N N -33.789 37.722 34.810 -3.154 -1.973 -0.373 C5   SUB 6  
SUB C6   C6   C 0 1 Y N N -33.552 36.718 33.751 -2.585 -2.925 0.451  C6   SUB 7  
SUB C7   C7   C 0 1 Y N N -34.356 35.490 33.706 -2.104 -4.105 -0.085 C7   SUB 8  
SUB C8   C8   C 0 1 Y N N -35.394 35.249 34.709 -2.193 -4.333 -1.446 C8   SUB 9  
SUB C9   C9   C 0 1 Y N N -35.624 36.248 35.747 -2.763 -3.381 -2.270 C9   SUB 10 
SUB C10  C10  C 0 1 Y N N -34.822 37.442 35.771 -3.247 -2.202 -1.733 C10  SUB 11 
SUB O1   O1   O 0 1 N N N -32.765 42.471 34.089 -4.108 2.273  0.009  O1   SUB 12 
SUB O2   O2   O 0 1 N N N -32.273 41.021 31.954 -2.667 2.207  1.683  O2   SUB 13 
SUB C11  C11  C 0 1 N N N -33.009 41.118 33.429 -3.115 1.681  0.692  C11  SUB 14 
SUB C12  C12  C 0 1 N N N -31.790 45.296 33.797 -5.755 3.997  -0.486 C12  SUB 15 
SUB C13  C13  C 0 1 N N N -37.389 37.630 32.380 2.896  -1.593 1.876  C13  SUB 16 
SUB O3   O3   O 0 1 N N N -35.813 41.286 32.343 0.015  1.132  0.040  O3   SUB 17 
SUB C14  C14  C 0 1 N N N -38.794 38.142 32.404 3.854  -0.509 2.377  C14  SUB 18 
SUB S1   S1   S 0 1 N N N -38.696 39.676 32.628 2.961  0.606  3.496  S1   SUB 19 
SUB C15  C15  C 0 1 N N N -38.022 40.057 31.113 1.630  1.152  2.387  C15  SUB 20 
SUB C16  C16  C 0 1 N N R -36.458 39.372 30.975 0.860  -0.072 1.885  C16  SUB 21 
SUB N2   N2   N 0 1 N N N -36.704 37.821 31.107 1.774  -0.967 1.173  N2   SUB 22 
SUB S2   S2   S 0 1 N N N -36.586 37.293 29.471 1.536  -1.274 -0.437 S2   SUB 23 
SUB C17  C17  C 0 1 Y N N -35.338 36.103 29.782 2.262  0.054  -1.339 C17  SUB 24 
SUB C18  C18  C 0 1 Y N N -35.761 34.756 30.076 3.637  0.155  -1.434 C18  SUB 25 
SUB C19  C19  C 0 1 Y N N -34.788 33.741 30.358 4.206  1.197  -2.142 C19  SUB 26 
SUB C20  C20  C 0 1 Y N N -33.350 34.081 30.347 3.400  2.138  -2.755 C20  SUB 27 
SUB C21  C21  C 0 1 Y N N -32.958 35.410 30.053 2.024  2.036  -2.661 C21  SUB 28 
SUB C22  C22  C 0 1 Y N N -33.964 36.431 29.767 1.455  0.992  -1.956 C22  SUB 29 
SUB O4   O4   O 0 1 N N N -36.243 38.238 28.439 2.326  -2.418 -0.732 O4   SUB 30 
SUB O5   O5   O 0 1 N N N -37.798 36.412 29.580 0.135  -1.165 -0.648 O5   SUB 31 
SUB C23  C23  C 0 1 N N N -32.277 33.053 30.648 4.020  3.274  -3.526 C23  SUB 32 
SUB HN1  HN1  H 0 1 N N N -34.425 38.074 32.468 -1.697 -0.679 1.860  HN1  SUB 33 
SUB H2   H2   H 0 1 N Y N -34.673 39.848 33.256 -2.158 0.473  -0.784 H2   SUB 34 
SUB H31  1H3  H 0 1 N N N -32.515 43.808 32.654 -3.847 4.291  0.470  H31  SUB 35 
SUB H32  2H3  H 0 1 N N N -30.910 43.378 33.861 -5.045 3.433  1.468  H32  SUB 36 
SUB H41  1H4  H 0 1 N N N -32.992 39.582 35.881 -4.020 -0.863 1.231  H41  SUB 37 
SUB H42  2H4  H 0 1 N N N -31.857 38.885 34.869 -4.508 -0.324 -0.394 H42  SUB 38 
SUB H6   H6   H 0 1 N N N -32.786 36.888 33.009 -2.515 -2.748 1.514  H6   SUB 39 
SUB H7   H7   H 0 1 N N N -34.180 34.761 32.929 -1.659 -4.849 0.559  H7   SUB 40 
SUB H8   H8   H 0 1 N N N -35.982 34.344 34.681 -1.817 -5.255 -1.865 H8   SUB 41 
SUB H9   H9   H 0 1 N N N -36.391 36.092 36.492 -2.832 -3.558 -3.333 H9   SUB 42 
SUB H10  H10  H 0 1 N N N -35.005 38.166 36.551 -3.692 -1.458 -2.377 H10  SUB 43 
SUB H121 1H12 H 0 0 N N N -32.655 45.802 33.344 -5.352 4.109  -1.493 H121 SUB 44 
SUB H122 2H12 H 0 0 N N N -30.865 45.657 33.324 -6.550 3.251  -0.495 H122 SUB 45 
SUB H123 3H12 H 0 0 N N N -31.760 45.515 34.875 -6.156 4.952  -0.147 H123 SUB 46 
SUB H131 1H13 H 0 0 N N N -37.442 36.545 32.553 3.425  -2.259 1.194  H131 SUB 47 
SUB H132 2H13 H 0 0 N N N -36.820 38.166 33.154 2.519  -2.166 2.724  H132 SUB 48 
SUB H141 1H14 H 0 0 N N N -39.380 37.660 33.201 4.239  0.057  1.529  H141 SUB 49 
SUB H142 2H14 H 0 0 N N N -39.301 37.923 31.453 4.682  -0.975 2.911  H142 SUB 50 
SUB H151 1H15 H 0 0 N N N -37.946 41.150 31.017 2.059  1.685  1.539  H151 SUB 51 
SUB H152 2H15 H 0 0 N N N -38.666 39.654 30.318 0.953  1.812  2.929  H152 SUB 52 
SUB H16  H16  H 0 1 N N N -35.983 39.649 30.022 0.423  -0.599 2.734  H16  SUB 53 
SUB H18  H18  H 0 1 N N N -36.813 34.511 30.084 4.267  -0.580 -0.956 H18  SUB 54 
SUB H19  H19  H 0 1 N N N -35.105 32.732 30.578 5.281  1.276  -2.216 H19  SUB 55 
SUB H21  H21  H 0 1 N N N -31.910 35.670 30.040 1.394  2.771  -3.140 H21  SUB 56 
SUB H22  H22  H 0 1 N N N -33.655 37.441 29.543 0.381  0.912  -1.882 H22  SUB 57 
SUB H231 1H23 H 0 0 N N N -32.744 32.144 31.055 4.153  2.977  -4.567 H231 SUB 58 
SUB H232 2H23 H 0 0 N N N -31.571 33.465 31.385 3.367  4.146  -3.477 H232 SUB 59 
SUB H233 3H23 H 0 0 N N N -31.737 32.804 29.723 4.989  3.522  -3.092 H233 SUB 60 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
SUB C1  N1   SING N N 1  
SUB C1  O3   DOUB N N 2  
SUB C1  C16  SING N N 3  
SUB N1  C2   SING N N 4  
SUB N1  HN1  SING N N 5  
SUB C2  C4   SING N N 6  
SUB C2  C11  SING N N 7  
SUB C2  H2   SING N N 8  
SUB C3  O1   SING N N 9  
SUB C3  C12  SING N N 10 
SUB C3  H31  SING N N 11 
SUB C3  H32  SING N N 12 
SUB C4  C5   SING N N 13 
SUB C4  H41  SING N N 14 
SUB C4  H42  SING N N 15 
SUB C5  C6   DOUB Y N 16 
SUB C5  C10  SING Y N 17 
SUB C6  C7   SING Y N 18 
SUB C6  H6   SING N N 19 
SUB C7  C8   DOUB Y N 20 
SUB C7  H7   SING N N 21 
SUB C8  C9   SING Y N 22 
SUB C8  H8   SING N N 23 
SUB C9  C10  DOUB Y N 24 
SUB C9  H9   SING N N 25 
SUB C10 H10  SING N N 26 
SUB O1  C11  SING N N 27 
SUB O2  C11  DOUB N N 28 
SUB C12 H121 SING N N 29 
SUB C12 H122 SING N N 30 
SUB C12 H123 SING N N 31 
SUB C13 C14  SING N N 32 
SUB C13 N2   SING N N 33 
SUB C13 H131 SING N N 34 
SUB C13 H132 SING N N 35 
SUB C14 S1   SING N N 36 
SUB C14 H141 SING N N 37 
SUB C14 H142 SING N N 38 
SUB S1  C15  SING N N 39 
SUB C15 C16  SING N N 40 
SUB C15 H151 SING N N 41 
SUB C15 H152 SING N N 42 
SUB C16 N2   SING N N 43 
SUB C16 H16  SING N N 44 
SUB N2  S2   SING N N 45 
SUB S2  C17  SING N N 46 
SUB S2  O4   DOUB N N 47 
SUB S2  O5   DOUB N N 48 
SUB C17 C18  DOUB Y N 49 
SUB C17 C22  SING Y N 50 
SUB C18 C19  SING Y N 51 
SUB C18 H18  SING N N 52 
SUB C19 C20  DOUB Y N 53 
SUB C19 H19  SING N N 54 
SUB C20 C21  SING Y N 55 
SUB C20 C23  SING N N 56 
SUB C21 C22  DOUB Y N 57 
SUB C21 H21  SING N N 58 
SUB C22 H22  SING N N 59 
SUB C23 H231 SING N N 60 
SUB C23 H232 SING N N 61 
SUB C23 H233 SING N N 62 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
SUB SMILES           ACDLabs              10.04 "O=S(=O)(N2C(C(=O)NC(C(=O)OCC)Cc1ccccc1)CSCC2)c3ccc(cc3)C"                                                                                                                           
SUB InChI            InChI                1.02b "InChI=1/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1/f/h24H" 
SUB InChIKey         InChI                1.02b NDDSSAGSYFVBTG-MAPMVPRNDW                                                                                                                                                            
SUB SMILES_CANONICAL CACTVS               3.341 "CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CSCCN2[S](=O)(=O)c3ccc(C)cc3"                                                                                                                  
SUB SMILES           CACTVS               3.341 "CCOC(=O)[CH](Cc1ccccc1)NC(=O)[CH]2CSCCN2[S](=O)(=O)c3ccc(C)cc3"                                                                                                                     
SUB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)C(Cc1ccccc1)NC(=O)[C@@H]2CSCC[N@]2S(=O)(=O)c3ccc(cc3)C"                                                                                                                     
SUB SMILES           "OpenEye OEToolkits" 1.5.0 "CCOC(=O)C(Cc1ccccc1)NC(=O)C2CSCCN2S(=O)(=O)c3ccc(cc3)C"                                                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
SUB "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl N-({(3R)-4-[(4-methylphenyl)sulfonyl]thiomorpholin-3-yl}carbonyl)-L-phenylalaninate"         
SUB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 2-[[(3R,4R)-4-(4-methylphenyl)sulfonylthiomorpholin-3-yl]carbonylamino]-3-phenyl-propanoate" 
# 
